4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one

C12H14N4O2 — CID 115531350

IUPAC4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCC(C)CC(=O)Cc1nc(-c2ccncn2)no1
InChIInChI=1S/C12H14N4O2/c1-8(2)5-9(17)6-11-15-12(16-18-11)10-3-4-13-7-14-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYTCSCZBPXZIWHP-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.68
Rot. Bonds5

About 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one

4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one (PubChem CID 115531350) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
PubChem CID115531350
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
SMILESCC(C)CC(=O)Cc1nc(-c2ccncn2)no1
InChIInChI=1S/C12H14N4O2/c1-8(2)5-9(17)6-11-15-12(16-18-11)10-3-4-13-7-14-10/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYTCSCZBPXZIWHP-UHFFFAOYSA-N
XLogP1.68
TPSA81.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 115531354
1-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82741272
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 107504612
2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-3-amine
CID 115531419
ethyl 3-pyrimidin-4-yl-1,2,4-oxadiazole-5-carboxylate
CID 53206373
N-propyl-4-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)butan-2-amine
CID 115531438
1-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 82803670
1-phenyl-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 115528982
(2S)-2-amino-2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethanol
CID 104915904
4-methyl-N-[2-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 115528705
3-methyl-4-[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 113329320
methyl 2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)acetate
CID 79474815

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The IUPAC name of 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one (CID 115531350) is 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The canonical SMILES for 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one is CC(C)CC(=O)Cc1nc(-c2ccncn2)no1.
What is the InChIKey of 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one?
The InChIKey is YTCSCZBPXZIWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8(2)5-9(17)6-11-15-12(16-18-11)10-3-4-13-7-14-10/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one?
4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 115531350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).